7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

C31H32F6N4O3 — CID 130277723

IUPAC7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1CN1C(=O)OC(c2cc(C(C)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIInChI=1S/C31H32F6N4O3/c1-16(2)20-12-21(25(43-6)13-23(20)32)22-14-38-27(40(4)5)39-24(22)15-41-28(42)44-26(30(41)7-8-30)17-9-18(29(3,33)34)11-19(10-17)31(35,36)37/h9-14,16,26H,7-8,15H2,1-6H3
InChIKeyMGEHEZQEKCOUDT-UHFFFAOYSA-N
MW622.61 g/mol
LogP7.84
Rot. Bonds8

About 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 130277723) has the molecular formula C31H32F6N4O3 and a molecular weight of 622.61 g/mol. Its IUPAC name is 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
PubChem CID130277723
Molecular FormulaC31H32F6N4O3
Molecular Weight622.61 g/mol
Exact Mass622.24
IUPAC Name7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1CN1C(=O)OC(c2cc(C(C)(F)F)cc(C(F)(F)F)c2)C12CC2
InChIInChI=1S/C31H32F6N4O3/c1-16(2)20-12-21(25(43-6)13-23(20)32)22-14-38-27(40(4)5)39-24(22)15-41-28(42)44-26(30(41)7-8-30)17-9-18(29(3,33)34)11-19(10-17)31(35,36)37/h9-14,16,26H,7-8,15H2,1-6H3
InChIKeyMGEHEZQEKCOUDT-UHFFFAOYSA-N
XLogP7.84
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 130277723) is 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is COc1cc(F)c(C(C)C)cc1-c1cnc(N(C)C)nc1CN1C(=O)OC(c2cc(C(C)(F)F)cc(C(F)(F)F)c2)C12CC2.
What is the InChIKey of 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is MGEHEZQEKCOUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6N4O3/c1-16(2)20-12-21(25(43-6)13-23(20)32)22-14-38-27(40(4)5)39-24(22)15-41-28(42)44-26(30(41)7-8-30)17-9-18(29(3,33)34)11-19(10-17)31(35,36)37/h9-14,16,26H,7-8,15H2,1-6H3.
What are the key properties of 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 622.61 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-4-[[2-(dimethylamino)-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyrimidin-4-yl]methyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 130277723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).